ChemSpider 2D Image | 1-Isopropoxy-2-vinylbenzene | C11H14O

1-Isopropoxy-2-vinylbenzene

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID4575135

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Isopropoxy-2-vinylbenzene [ACD/IUPAC Name]
1-Isopropoxy-2-vinylbenzène [French] [ACD/IUPAC Name]
1-Isopropoxy-2-vinylbenzol [German] [ACD/IUPAC Name]
67191-35-9 [RN]
Benzene, 1-ethenyl-2-(1-methylethoxy)- [ACD/Index Name]
1-Ethenyl-2-(1-methylethoxy)benzene
1-ETHENYL-2-(1-METHYLETHOXY)-BENZENE
1-ethenyl-2-(propan-2-yloxy)benzene
1-ETHENYL-2-ISOPROPOXYBENZENE
1-ethenyl-2-propan-2-yloxybenzene
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UPCMLD00WV-118 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 231.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.9±3.0 kJ/mol
    Flash Point: 85.5±8.0 °C
    Index of Refraction: 1.527
    Molar Refractivity: 53.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.21
    ACD/KOC (pH 5.5): 2191.64
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.21
    ACD/KOC (pH 7.4): 2191.64
    Polar Surface Area: 9 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 172.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.18
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.574 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-004  atm-m3/mole
   Group Method:   7.22E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -1.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.9504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.4183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0868
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 5.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  1.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  1.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6857 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1073
      Log Koc:  3.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.291 (BCF = 195.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.403  hours
    Half-Life from Model Lake :      122.1  hours   (5.088 days)

 Removal In Wastewater Treatment:
    Total removal:              77.77  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    17.11  percent
    Total to Air:               60.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.828           3.28         1000       
   Water     19.7            360          1000       
   Soil      77.5            720          1000       
   Sediment  1.94            3.24e+003    0          
     Persistence Time: 316 hr

    Click to predict properties on the Chemicalize site


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